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3404-72-6 molecular structure
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2,3-dimethylpent-1-ene

ChemBase ID: 110973
Molecular Formular: C7H14
Molecular Mass: 98.18606
Monoisotopic Mass: 98.10955045
SMILES and InChIs

SMILES:
CCC(C)C(=C)C
Canonical SMILES:
CCC(C(=C)C)C
InChI:
InChI=1S/C7H14/c1-5-7(4)6(2)3/h7H,2,5H2,1,3-4H3
InChIKey:
LIMAEKMEXJTSNI-UHFFFAOYSA-N

Cite this record

CBID:110973 http://www.chembase.cn/molecule-110973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethylpent-1-ene
IUPAC Traditional name
2,3-dimethyl-1-pentene
Synonyms
2,3-Dimethyl-1-pentene
2,3-DIMETHYL-1-PENTENE
2,3-二甲基-1-戊烯
CAS Number
3404-72-6
EC Number
222-285-2
MDL Number
MFCD00027075
Beilstein Number
1719391
PubChem SID
162096196
24865793
PubChem CID
18851

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18851 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9129617  LogD (pH = 7.4) 2.9129617 
Log P 2.9129617  Molar Refractivity 33.6819 cm3
Polarizability 13.44952 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
85 °C(lit.) expand Show data source
Flash Point
1.4 °F expand Show data source
-17 °C expand Show data source
Density
0.707 g/mL at 20 °C expand Show data source
Refractive Index
n20/D 1.403 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3295 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-65 expand Show data source
Safety Statements
16-62 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H304 expand Show data source
GHS Precautionary statements
P210-P301 + P310-P331 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3295 3/PG 2 expand Show data source
Purity
≥97.0% (GC) expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CH2CH(CH3)C(CH3)=CH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217276 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 41220 external link
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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